Butyrolactone II
PubChem CID: 10405953
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| Compound Synonyms | Butyrolactone II, 87414-44-6, (4R)-Butyrolactone I, CHEMBL3753562, Methyl (2~{r})-3-(4-Hydroxyphenyl)-2-[(4-Hydroxyphenyl)methyl]-4-Oxidanyl-5-Oxidanylidene-Furan-2-Carboxylate, methyl (2R)-4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxofuran-2-carboxylate, XBU, DTXSID301017691, BDBM50453561, AKOS040734181, Methyl (2R)-4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxo-furan-2-carboxylate, HY-111238, CS-0034725, methyl (R)-4-hydroxy-2-(4-hydroxybenzyl)-3-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-2-carboxylate |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q2M2H8 |
| Iupac Name | methyl (2R)-4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxofuran-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C19H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AEKPZNDJHWFONI-LJQANCHMSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -3.631 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.96 |
| Compound Name | Butyrolactone II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 356.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.597984461538462 |
| Inchi | InChI=1S/C19H16O7/c1-25-18(24)19(10-11-2-6-13(20)7-3-11)15(16(22)17(23)26-19)12-4-8-14(21)9-5-12/h2-9,20-22H,10H2,1H3/t19-/m1/s1 |
| Smiles | COC(=O)[C@]1(C(=C(C(=O)O1)O)C2=CC=C(C=C2)O)CC3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cosmos Bipinnatus (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycosmis Parviflora (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Phyllanthus Maderaspatensis (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all